HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.738 | 6.507 | 20.366 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.533 | 6.119 | 20.197 | 90.00 | 90.00 | 90.00 | -516.632 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 5.648 | 6.281 | 19.951 | 90.00 | 90.00 | 90.00 | -64352.804 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 5.713 | 6.464 | 20.296 | 90.00 | 90.00 | 90.00 | -513.095 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.512 | 6.017 | 20.174 | 90.00 | 90.00 | 90.00 | -516.561 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.569 | 6.236 | 20.296 | 90.00 | 90.00 | 90.00 | -64352.738 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.573 | 6.769 | 20.050 | 90.00 | 90.00 | 90.00 | -512.171 eV | 1.41% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.